4-methyl-N-(4-methylsulfonylphenyl)-1H-pyrrole-3-carboxamide

C13H14N2O3S — CID 67377491

IUPAC4-methyl-N-(4-methylsulfonylphenyl)-1H-pyrrole-3-carboxamide
SMILESCc1c[nH]cc1C(=O)Nc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H14N2O3S/c1-9-7-14-8-12(9)13(16)15-10-3-5-11(6-4-10)19(2,17)18/h3-8,14H,1-2H3,(H,15,16)
InChIKeyKWLXASSCJRDWRT-UHFFFAOYSA-N
MW278.33 g/mol
LogP1.98
Rot. Bonds3

About 4-methyl-N-(4-methylsulfonylphenyl)-1H-pyrrole-3-carboxamide

4-methyl-N-(4-methylsulfonylphenyl)-1H-pyrrole-3-carboxamide (PubChem CID 67377491) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is 4-methyl-N-(4-methylsulfonylphenyl)-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name4-methyl-N-(4-methylsulfonylphenyl)-1H-pyrrole-3-carboxamide
PubChem CID67377491
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name4-methyl-N-(4-methylsulfonylphenyl)-1H-pyrrole-3-carboxamide
SMILESCc1c[nH]cc1C(=O)Nc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H14N2O3S/c1-9-7-14-8-12(9)13(16)15-10-3-5-11(6-4-10)19(2,17)18/h3-8,14H,1-2H3,(H,15,16)
InChIKeyKWLXASSCJRDWRT-UHFFFAOYSA-N
XLogP1.98
TPSA79.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-hydroxy-2-methyl-N-(4-methylsulfonylphenyl)benzamide
CID 107671551
2-hydroxy-3-methyl-N-(4-methylsulfonylphenyl)benzamide
CID 29268979
5-bromo-1,4-dimethyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
CID 59807934
2-ethylsulfonyl-N-(4-methylsulfonylphenyl)benzamide
CID 9455909
2-bromo-5-methyl-N-(4-methylsulfonylphenyl)benzamide
CID 81003356
5-(2,6-dimethylphenyl)-1,4-dimethyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
CID 59808198
1-hydroxy-N-(4-methylsulfonylphenyl)naphthalene-2-carboxamide
CID 59136445
4,6-dimethyl-N-(4-methylsulfonylphenyl)pyrimidine-2-carboxamide
CID 146080206
2-chloro-N-(4-methylphenyl)-5-methylsulfonylbenzamide
CID 7899858
N-(4-methylsulfonylphenyl)-2-phenylbenzamide
CID 47005035
2-chloro-N-(4-methylsulfonylphenyl)-5-sulfanylbenzamide
CID 107021766
3-iodo-4-methyl-N-(4-methylsulfonylphenyl)benzamide
CID 163720510

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(4-methylsulfonylphenyl)-1H-pyrrole-3-carboxamide?
The IUPAC name of 4-methyl-N-(4-methylsulfonylphenyl)-1H-pyrrole-3-carboxamide (CID 67377491) is 4-methyl-N-(4-methylsulfonylphenyl)-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 4-methyl-N-(4-methylsulfonylphenyl)-1H-pyrrole-3-carboxamide?
The canonical SMILES for 4-methyl-N-(4-methylsulfonylphenyl)-1H-pyrrole-3-carboxamide is Cc1c[nH]cc1C(=O)Nc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 4-methyl-N-(4-methylsulfonylphenyl)-1H-pyrrole-3-carboxamide?
The InChIKey is KWLXASSCJRDWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-9-7-14-8-12(9)13(16)15-10-3-5-11(6-4-10)19(2,17)18/h3-8,14H,1-2H3,(H,15,16).
What are the key properties of 4-methyl-N-(4-methylsulfonylphenyl)-1H-pyrrole-3-carboxamide?
4-methyl-N-(4-methylsulfonylphenyl)-1H-pyrrole-3-carboxamide has a molecular weight of 278.33 g/mol, XLogP of 1.98, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(4-methylsulfonylphenyl)-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 67377491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).